5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile

C15H9ClFN3 — CID 107936312

IUPAC5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C(C#N)Nc2cccc(Cl)c2)ccc1F
InChIInChI=1S/C15H9ClFN3/c16-12-2-1-3-13(7-12)20-15(9-19)10-4-5-14(17)11(6-10)8-18/h1-7,15,20H
InChIKeyYTPCGEBMAICTIR-UHFFFAOYSA-N
MW285.71 g/mol
LogP4.03
Rot. Bonds3

About 5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile

5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile (PubChem CID 107936312) has the molecular formula C15H9ClFN3 and a molecular weight of 285.71 g/mol. Its IUPAC name is 5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile
PubChem CID107936312
Molecular FormulaC15H9ClFN3
Molecular Weight285.71 g/mol
Exact Mass285.05
IUPAC Name5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C(C#N)Nc2cccc(Cl)c2)ccc1F
InChIInChI=1S/C15H9ClFN3/c16-12-2-1-3-13(7-12)20-15(9-19)10-4-5-14(17)11(6-10)8-18/h1-7,15,20H
InChIKeyYTPCGEBMAICTIR-UHFFFAOYSA-N
XLogP4.03
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloroanilino)-2-(3,4-dihydroxyphenyl)acetonitrile
CID 54887295
2-(3-chloroanilino)-2-(3-hydroxyphenyl)acetonitrile
CID 54887017
2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile
CID 81145148
2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile
CID 54887016
2-anilino-2-(3,4-difluorophenyl)acetonitrile
CID 54886668
2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile
CID 54887298
2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile
CID 54886516
2-(4-chloroanilino)-2-(4-fluoro-3-methylphenyl)acetonitrile
CID 62121850
5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile
CID 65340970
5-[1-(4-chlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318191
2-(3-fluoroanilino)-2-(3-fluoro-4-hydroxyphenyl)acetonitrile
CID 107686150
2-(3-fluoro-4-methylphenyl)-2-(3-methylanilino)acetonitrile
CID 63648282

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile (CID 107936312) is 5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile is N#Cc1cc(C(C#N)Nc2cccc(Cl)c2)ccc1F.
What is the InChIKey of 5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile?
The InChIKey is YTPCGEBMAICTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3/c16-12-2-1-3-13(7-12)20-15(9-19)10-4-5-14(17)11(6-10)8-18/h1-7,15,20H.
What are the key properties of 5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile?
5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile has a molecular weight of 285.71 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107936312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).